LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -59.9634 0) to (59.9593 59.9634 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15488 5.15488 4.0333 Created 886 atoms create_atoms CPU = 0.000357866 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15488 5.15488 4.0333 Created 886 atoms create_atoms CPU = 0.000219107 secs 886 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1748 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5849.0235 0 -5849.0235 1487.4314 342 0 -5872.4365 0 -5872.4365 -3187.5448 Loop time of 4.35697 on 1 procs for 342 steps with 1748 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5849.02350027 -5872.43645755 -5872.43645755 Force two-norm initial, final = 28.6371 9.05775e-08 Force max component initial, final = 5.60876 1.34614e-08 Final line search alpha, max atom move = 1 1.34614e-08 Iterations, force evaluations = 342 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2771 | 4.2771 | 4.2771 | 0.0 | 98.17 Neigh | 0.013977 | 0.013977 | 0.013977 | 0.0 | 0.32 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02519 | | | 0.58 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246180 ave 246180 max 246180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246180 Ave neighs/atom = 140.835 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342 0 -5872.4365 0 -5872.4365 -3187.5448 29002.381 1342 0 -5872.5419 0 -5872.5419 -393.71719 28898.622 Loop time of 12.7364 on 1 procs for 1000 steps with 1748 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5872.43645755 -5872.54186629 -5872.54186636 Force two-norm initial, final = 80.9073 0.0501825 Force max component initial, final = 62.1842 0.04933 Final line search alpha, max atom move = 0.0431726 0.0021297 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.86 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3851 | | | 3.02 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245964 ave 245964 max 245964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245964 Ave neighs/atom = 140.712 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.721 | 5.721 | 5.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5872.5419 0 -5872.5419 -393.71719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246540 ave 246540 max 246540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246540 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.721 | 5.721 | 5.721 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -5872.5419 -5872.5419 59.884414 119.92675 4.0239007 -393.71719 -393.71719 0.46938662 -1184.3495 2.7285436 2.5841231 1133.6486 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123270 ave 123270 max 123270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246540 ave 246540 max 246540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246540 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 1748 -5872.54186636159 eV 2.58412310704555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17